# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2085376'
loop_
_audit_author_name
_audit_author_address
'Mo Mu'
;Soochow University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H20 N2 O4 S4), C7 H8'
_chemical_formula_sum            'C63 H48 N4 O8 S8'
_chemical_formula_weight         1245.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1470(13)
_cell_length_b                   18.1094(11)
_cell_length_c                   17.9791(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.264(2)
_cell_angle_gamma                90
_cell_volume                     5882.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.1669
_cell_measurement_theta_min      2.2492
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8267
_reflns_number_total             13604
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2016/5 (Sheldrick, 2016)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         13604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+3.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), N3(H3), N4(H4A), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47),
  C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.b Fitted hexagon refined as free rotating group:
 C58(C59,C60,C61,C62,C63)
2.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.94334(4) 0.26758(4) 0.58098(4) 0.03516(18) Uani 1 1 d . . . . .
S2 S 1.02182(4) 0.22368(4) 0.54750(4) 0.03919(19) Uani 1 1 d . . . . .
S3 S 0.88173(4) 0.29859(4) 0.71893(4) 0.03527(18) Uani 1 1 d . . . . .
S4 S 0.78309(4) 0.29711(4) 0.73265(4) 0.03446(18) Uani 1 1 d . . . . .
O1 O 0.98591(12) 0.19898(14) 0.46280(12) 0.0547(6) Uani 1 1 d . . . . .
O2 O 1.07583(12) 0.28109(13) 0.56932(15) 0.0562(6) Uani 1 1 d . . . . .
O3 O 0.76649(12) 0.37372(11) 0.73408(13) 0.0478(5) Uani 1 1 d . . . . .
O4 O 0.79342(12) 0.25089(12) 0.80183(12) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.83314(13) 0.17828(13) 0.47346(14) 0.0360(6) Uani 1 1 d . . . . .
H1 H 0.828849 0.202681 0.430529 0.043 Uiso 1 1 calc R U . . .
N2 N 0.94805(13) 0.18956(14) 0.82951(14) 0.0389(6) Uani 1 1 d . . . . .
H2 H 0.957860 0.219096 0.870511 0.047 Uiso 1 1 calc R U . . .
C1 C 0.88096(14) 0.19485(15) 0.55455(16) 0.0307(6) Uani 1 1 d . . . . .
C2 C 0.87232(15) 0.14506(15) 0.60782(16) 0.0299(6) Uani 1 1 d . . . . .
C3 C 0.81699(15) 0.09333(16) 0.55526(17) 0.0329(6) Uani 1 1 d . . . . .
C4 C 0.78445(16) 0.03094(16) 0.57078(19) 0.0392(7) Uani 1 1 d . . . . .
H4 H 0.799874 0.013870 0.624684 0.047 Uiso 1 1 calc R U . . .
C5 C 0.72940(18) -0.00482(18) 0.5053(2) 0.0485(8) Uani 1 1 d . . . . .
H5 H 0.706995 -0.046143 0.515119 0.058 Uiso 1 1 calc R U . . .
C6 C 0.70652(18) 0.0201(2) 0.4240(2) 0.0510(9) Uani 1 1 d . . . . .
H6 H 0.668719 -0.005034 0.380944 0.061 Uiso 1 1 calc R U . . .
C7 C 0.73778(17) 0.08014(18) 0.40557(18) 0.0440(8) Uani 1 1 d . . . . .
H7 H 0.722616 0.095860 0.351222 0.053 Uiso 1 1 calc R U . . .
C8 C 0.79372(15) 0.11670(16) 0.47262(17) 0.0348(7) Uani 1 1 d . . . . .
C9 C 1.05929(16) 0.14552(18) 0.61035(19) 0.0418(7) Uani 1 1 d . . . . .
C10 C 1.0565(3) 0.0779(2) 0.5749(3) 0.0891(15) Uani 1 1 d . . . . .
H10 H 1.032684 0.071994 0.517629 0.107 Uiso 1 1 calc R U . . .
C11 C 1.0902(3) 0.0182(2) 0.6271(4) 0.114(2) Uani 1 1 d . . . . .
H11 H 1.090216 -0.027929 0.604361 0.136 Uiso 1 1 calc R U . . .
C12 C 1.1231(2) 0.0267(3) 0.7107(3) 0.0834(14) Uani 1 1 d . . . . .
H12 H 1.143967 -0.013953 0.744711 0.100 Uiso 1 1 calc R U . . .
C13 C 1.1256(2) 0.0927(3) 0.7443(3) 0.0769(13) Uani 1 1 d . . . . .
H13 H 1.148509 0.098047 0.801656 0.092 Uiso 1 1 calc R U . . .
C14 C 1.0946(2) 0.1528(2) 0.6949(2) 0.0623(10) Uani 1 1 d . . . . .
H14 H 1.097487 0.198884 0.718936 0.075 Uiso 1 1 calc R U . . .
C15 C 0.91233(15) 0.20866(16) 0.74674(16) 0.0329(6) Uani 1 1 d . . . . .
C16 C 0.90747(15) 0.14798(15) 0.69782(16) 0.0315(6) Uani 1 1 d . . . . .
C17 C 0.94148(15) 0.08803(16) 0.75492(17) 0.0340(7) Uani 1 1 d . . . . .
C18 C 0.95489(17) 0.01393(17) 0.74482(19) 0.0430(8) Uani 1 1 d . . . . .
H18 H 0.941298 -0.005790 0.692316 0.052 Uiso 1 1 calc R U . . .
C19 C 0.98890(18) -0.0293(2) 0.8150(2) 0.0543(9) Uani 1 1 d . . . . .
H19 H 0.997503 -0.078951 0.809513 0.065 Uiso 1 1 calc R U . . .
C20 C 1.01068(19) 0.0006(2) 0.8944(2) 0.0556(9) Uani 1 1 d . . . . .
H20 H 1.033298 -0.029973 0.940367 0.067 Uiso 1 1 calc R U . . .
C21 C 0.99978(17) 0.0727(2) 0.90610(19) 0.0492(8) Uani 1 1 d . . . . .
H21 H 1.014782 0.092154 0.958988 0.059 Uiso 1 1 calc R U . . .
C22 C 0.96525(15) 0.11631(17) 0.83575(17) 0.0380(7) Uani 1 1 d . . . . .
C23 C 0.71711(15) 0.25711(16) 0.64021(17) 0.0339(7) Uani 1 1 d . . . . .
C24 C 0.70385(17) 0.18262(17) 0.6351(2) 0.0456(8) Uani 1 1 d . . . . .
H24 H 0.727363 0.152364 0.681275 0.055 Uiso 1 1 calc R U . . .
C25 C 0.65441(18) 0.15357(19) 0.5594(2) 0.0539(9) Uani 1 1 d . . . . .
H25 H 0.643858 0.103311 0.554613 0.065 Uiso 1 1 calc R U . . .
C26 C 0.62151(18) 0.1979(2) 0.4925(2) 0.0542(9) Uani 1 1 d . . . . .
H26 H 0.589713 0.177480 0.441612 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6341(2) 0.2720(2) 0.4983(2) 0.0666(11) Uani 1 1 d . . . . .
H27 H 0.610315 0.301908 0.451907 0.080 Uiso 1 1 calc R U . . .
C28 C 0.68233(19) 0.30261(19) 0.5730(2) 0.0547(9) Uani 1 1 d . . . . .
H28 H 0.691087 0.353215 0.577730 0.066 Uiso 1 1 calc R U . . .
S5 S 0.49303(4) 0.45324(4) 0.82951(5) 0.03608(18) Uani 1 1 d . . . . .
S6 S 0.41640(4) 0.41484(4) 0.86922(4) 0.03450(18) Uani 1 1 d . . . . .
S7 S 0.52526(4) 0.49130(4) 0.66289(5) 0.0414(2) Uani 1 1 d . . . . .
S8 S 0.57687(5) 0.57737(5) 0.62927(5) 0.0522(2) Uani 1 1 d . . . . .
O5 O 0.43491(12) 0.33826(11) 0.88503(14) 0.0493(6) Uani 1 1 d . . . . .
O6 O 0.41846(11) 0.46121(12) 0.93497(11) 0.0447(5) Uani 1 1 d . . . . .
O7 O 0.52162(15) 0.62168(17) 0.56793(16) 0.0870(10) Uani 1 1 d . . . . .
O8 O 0.63068(15) 0.54041(18) 0.61057(17) 0.0823(9) Uani 1 1 d . . . . .
N3 N 0.50279(13) 0.59207(13) 0.89216(13) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.529434 0.577809 0.942315 0.042 Uiso 1 1 calc R U . . .
N4 N 0.38369(14) 0.50814(14) 0.54765(14) 0.0410(6) Uani 1 1 d . . . . .
H4A H 0.391994 0.483846 0.511520 0.049 Uiso 1 1 calc R U . . .
C29 C 0.47608(15) 0.54731(15) 0.82345(16) 0.0309(6) Uani 1 1 d . . . . .
C30 C 0.43689(15) 0.58893(15) 0.75326(16) 0.0296(6) Uani 1 1 d . . . . .
C31 C 0.43834(15) 0.66336(15) 0.78111(16) 0.0315(6) Uani 1 1 d . . . . .
C32 C 0.41009(17) 0.73077(16) 0.74028(18) 0.0400(7) Uani 1 1 d . . . . .
H32 H 0.382447 0.732477 0.682968 0.048 Uiso 1 1 calc R U . . .
C33 C 0.42427(18) 0.79362(17) 0.7869(2) 0.0460(8) Uani 1 1 d . . . . .
H33 H 0.405886 0.838477 0.760669 0.055 Uiso 1 1 calc R U . . .
C34 C 0.46619(19) 0.79205(17) 0.87397(19) 0.0457(8) Uani 1 1 d . . . . .
H34 H 0.475059 0.835899 0.903770 0.055 Uiso 1 1 calc R U . . .
C35 C 0.49400(17) 0.72740(17) 0.91535(18) 0.0410(7) Uani 1 1 d . . . . .
H35 H 0.521042 0.726303 0.972761 0.049 Uiso 1 1 calc R U . . .
C36 C 0.48017(16) 0.66312(15) 0.86798(17) 0.0324(6) Uani 1 1 d . . . . .
C37 C 0.32735(15) 0.42335(16) 0.78568(17) 0.0350(7) Uani 1 1 d . . . . .
C38 C 0.28544(18) 0.48448(19) 0.77916(19) 0.0475(8) Uani 1 1 d . . . . .
H38 H 0.304359 0.523160 0.816758 0.057 Uiso 1 1 calc R U . . .
C39 C 0.21412(19) 0.4878(2) 0.7154(2) 0.0592(10) Uani 1 1 d . . . . .
H39 H 0.185052 0.529420 0.709193 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1867(2) 0.4299(2) 0.6618(2) 0.0652(11) Uani 1 1 d . . . . .
H40 H 0.138649 0.432035 0.619613 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2291(2) 0.3686(3) 0.6694(3) 0.0794(13) Uani 1 1 d . . . . .
H41 H 0.209965 0.329512 0.632431 0.095 Uiso 1 1 calc R U . . .
C42 C 0.30022(19) 0.3654(2) 0.7321(2) 0.0602(10) Uani 1 1 d . . . . .
H42 H 0.329507 0.324084 0.737820 0.072 Uiso 1 1 calc R U . . .
C43 C 0.43511(15) 0.52346(15) 0.62747(16) 0.0339(7) Uani 1 1 d . . . . .
C44 C 0.40248(15) 0.56302(14) 0.66762(16) 0.0305(6) Uani 1 1 d . . . . .
C45 C 0.32668(16) 0.57319(15) 0.60865(17) 0.0349(7) Uani 1 1 d . . . . .
C46 C 0.26654(17) 0.60858(18) 0.6120(2) 0.0453(8) Uani 1 1 d . . . . .
H46 H 0.271366 0.632387 0.659984 0.054 Uiso 1 1 calc R U . . .
C47 C 0.20038(19) 0.6071(2) 0.5426(2) 0.0590(10) Uani 1 1 d . . . . .
H47 H 0.159810 0.630592 0.543735 0.071 Uiso 1 1 calc R U . . .
C48 C 0.1916(2) 0.5719(2) 0.4707(2) 0.0615(10) Uani 1 1 d . . . . .
H48 H 0.145383 0.572811 0.424953 0.074 Uiso 1 1 calc R U . . .
C49 C 0.24884(19) 0.53571(19) 0.46433(19) 0.0514(9) Uani 1 1 d . . . . .
H49 H 0.242636 0.511302 0.416174 0.062 Uiso 1 1 calc R U . . .
C50 C 0.31734(16) 0.53789(16) 0.53528(18) 0.0386(7) Uani 1 1 d . . . . .
C51 C 0.62417(18) 0.62773(18) 0.72062(19) 0.0431(8) Uani 1 1 d . . . . .
C52 C 0.5860(2) 0.6783(2) 0.7441(3) 0.0672(11) Uani 1 1 d . . . . .
H52 H 0.536961 0.689544 0.709074 0.081 Uiso 1 1 calc R U . . .
C53 C 0.6217(3) 0.7117(2) 0.8202(3) 0.0857(15) Uani 1 1 d . . . . .
H53 H 0.596766 0.745664 0.837436 0.103 Uiso 1 1 calc R U . . .
C54 C 0.6938(4) 0.6950(3) 0.8702(3) 0.0902(17) Uani 1 1 d . . . . .
H54 H 0.717361 0.717250 0.922062 0.108 Uiso 1 1 calc R U . . .
C55 C 0.7322(3) 0.6464(3) 0.8459(3) 0.0844(14) Uani 1 1 d . . . . .
H55 H 0.782014 0.637200 0.879852 0.101 Uiso 1 1 calc R U . . .
C56 C 0.6966(2) 0.6111(2) 0.7708(2) 0.0631(10) Uani 1 1 d . . . . .
H56 H 0.721414 0.576326 0.754297 0.076 Uiso 1 1 calc R U . . .
C57 C 0.8898(3) 0.8265(3) 0.6471(4) 0.133(2) Uani 1 1 d . . . . .
H57A H 0.936153 0.800690 0.670754 0.199 Uiso 1 1 calc R U . . .
H57B H 0.884375 0.854361 0.689497 0.199 Uiso 1 1 calc R U . . .
H57C H 0.888486 0.859422 0.604589 0.199 Uiso 1 1 calc R U . . .
C58 C 0.82952(14) 0.77357(14) 0.61118(17) 0.0662(11) Uani 1 1 d G . . . .
C59 C 0.83668(16) 0.71223(17) 0.56881(18) 0.0709(12) Uani 1 1 d G . . . .
H59 H 0.880213 0.704761 0.563843 0.085 Uiso 1 1 calc R U . . .
C60 C 0.7788(2) 0.66207(13) 0.53387(17) 0.0944(17) Uani 1 1 d G . . . .
H60 H 0.783572 0.621037 0.505525 0.113 Uiso 1 1 calc R U . . .
C61 C 0.71371(19) 0.67324(18) 0.5413(2) 0.1047(19) Uani 1 1 d G . . . .
H61 H 0.674974 0.639682 0.517924 0.126 Uiso 1 1 calc R U . . .
C62 C 0.70655(14) 0.7346(2) 0.5837(2) 0.0956(16) Uani 1 1 d G . . . .
H62 H 0.663017 0.742050 0.588642 0.115 Uiso 1 1 calc R U . . .
C63 C 0.76445(18) 0.78474(16) 0.61861(18) 0.0806(13) Uani 1 1 d G . . . .
H63 H 0.759658 0.825774 0.646961 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.0826(11) . ?
S1 C1 1.735(3) . ?
S2 O1 1.438(2) . ?
S2 O2 1.429(2) . ?
S2 C9 1.759(3) . ?
S3 S4 2.1084(10) . ?
S3 C15 1.735(3) . ?
S4 O3 1.430(2) . ?
S4 O4 1.436(2) . ?
S4 C23 1.760(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.379(3) . ?
N1 C8 1.365(4) . ?
N2 H2 0.8600 . ?
N2 C15 1.380(3) . ?
N2 C22 1.363(4) . ?
C1 C2 1.381(4) . ?
C2 C3 1.443(4) . ?
C2 C16 1.452(4) . ?
C3 C4 1.395(4) . ?
C3 C8 1.411(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(4) . ?
C9 C10 1.369(5) . ?
C9 C14 1.371(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.331(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C16 C17 1.442(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.410(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C23 C24 1.370(4) . ?
C23 C28 1.372(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.351(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9300 . ?
S5 S6 2.0862(10) . ?
S5 C29 1.731(3) . ?
S6 O5 1.432(2) . ?
S6 O6 1.436(2) . ?
S6 C37 1.764(3) . ?
S7 S8 2.1052(12) . ?
S7 C43 1.738(3) . ?
S8 O7 1.419(3) . ?
S8 O8 1.435(3) . ?
S8 C51 1.747(3) . ?
N3 H3 0.8600 . ?
N3 C29 1.373(3) . ?
N3 C36 1.370(3) . ?
N4 H4A 0.8600 . ?
N4 C43 1.376(3) . ?
N4 C50 1.365(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.434(4) . ?
C30 C44 1.458(4) . ?
C31 C32 1.408(4) . ?
C31 C36 1.409(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.412(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(4) . ?
C37 C38 1.366(4) . ?
C37 C42 1.365(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(4) . ?
C44 C45 1.434(4) . ?
C45 C46 1.396(4) . ?
C45 C50 1.402(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.365(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.406(4) . ?
C51 C52 1.376(5) . ?
C51 C56 1.367(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.361(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(5) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.454(6) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S2 100.46(10) . . ?
O1 S2 S1 109.53(10) . . ?
O1 S2 C9 107.56(15) . . ?
O2 S2 S1 103.08(11) . . ?
O2 S2 O1 118.84(14) . . ?
O2 S2 C9 110.54(14) . . ?
C9 S2 S1 106.64(11) . . ?
C15 S3 S4 100.80(10) . . ?
O3 S4 S3 103.28(10) . . ?
O3 S4 O4 119.69(13) . . ?
O3 S4 C23 109.35(13) . . ?
O4 S4 S3 109.02(10) . . ?
O4 S4 C23 109.72(13) . . ?
C23 S4 S3 104.59(10) . . ?
C1 N1 H1 125.7 . . ?
C8 N1 H1 125.7 . . ?
C8 N1 C1 108.7(2) . . ?
C15 N2 H2 125.5 . . ?
C22 N2 H2 125.5 . . ?
C22 N2 C15 109.0(2) . . ?
N1 C1 S1 122.5(2) . . ?
N1 C1 C2 110.3(2) . . ?
C2 C1 S1 127.1(2) . . ?
C1 C2 C3 105.5(2) . . ?
C1 C2 C16 126.9(3) . . ?
C3 C2 C16 127.5(2) . . ?
C4 C3 C2 133.6(3) . . ?
C4 C3 C8 119.2(3) . . ?
C8 C3 C2 107.2(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.6(3) . . ?
C8 C7 H7 121.7 . . ?
N1 C8 C3 108.2(2) . . ?
N1 C8 C7 129.7(3) . . ?
C7 C8 C3 122.1(3) . . ?
C10 C9 S2 120.2(3) . . ?
C10 C9 C14 119.7(3) . . ?
C14 C9 S2 120.0(3) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
N2 C15 S3 119.7(2) . . ?
N2 C15 C16 110.1(2) . . ?
C16 C15 S3 130.2(2) . . ?
C15 C16 C2 126.9(3) . . ?
C15 C16 C17 105.5(2) . . ?
C17 C16 C2 127.6(3) . . ?
C18 C17 C16 133.6(3) . . ?
C18 C17 C22 119.1(3) . . ?
C22 C17 C16 107.3(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 121.4 . . ?
C20 C21 C22 117.1(3) . . ?
C22 C21 H21 121.4 . . ?
N2 C22 C17 108.1(2) . . ?
N2 C22 C21 129.4(3) . . ?
C21 C22 C17 122.5(3) . . ?
C24 C23 S4 120.8(2) . . ?
C24 C23 C28 121.6(3) . . ?
C28 C23 S4 117.6(2) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 118.8(3) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C29 S5 S6 101.21(10) . . ?
O5 S6 S5 102.92(10) . . ?
O5 S6 O6 119.54(13) . . ?
O5 S6 C37 109.33(14) . . ?
O6 S6 S5 109.31(10) . . ?
O6 S6 C37 107.33(13) . . ?
C37 S6 S5 107.89(10) . . ?
C43 S7 S8 102.44(10) . . ?
O7 S8 S7 108.95(12) . . ?
O7 S8 O8 119.73(19) . . ?
O7 S8 C51 110.45(18) . . ?
O8 S8 S7 104.02(14) . . ?
O8 S8 C51 108.02(16) . . ?
C51 S8 S7 104.47(11) . . ?
C29 N3 H3 125.5 . . ?
C36 N3 H3 125.5 . . ?
C36 N3 C29 109.0(2) . . ?
C43 N4 H4A 125.6 . . ?
C50 N4 H4A 125.6 . . ?
C50 N4 C43 108.7(2) . . ?
N3 C29 S5 122.4(2) . . ?
N3 C29 C30 109.8(2) . . ?
C30 C29 S5 127.8(2) . . ?
C29 C30 C31 106.2(2) . . ?
C29 C30 C44 127.0(2) . . ?
C31 C30 C44 126.7(2) . . ?
C32 C31 C30 133.8(3) . . ?
C32 C31 C36 119.1(2) . . ?
C36 C31 C30 107.1(2) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.3(3) . . ?
C36 C35 H35 121.3 . . ?
N3 C36 C31 107.9(2) . . ?
N3 C36 C35 129.9(3) . . ?
C35 C36 C31 122.3(3) . . ?
C38 C37 S6 120.1(2) . . ?
C42 C37 S6 118.2(2) . . ?
C42 C37 C38 121.6(3) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.4(3) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N4 C43 S7 119.8(2) . . ?
C44 C43 S7 130.4(2) . . ?
C44 C43 N4 109.8(3) . . ?
C43 C44 C30 127.5(3) . . ?
C43 C44 C45 106.2(2) . . ?
C45 C44 C30 126.3(3) . . ?
C46 C45 C44 133.5(3) . . ?
C46 C45 C50 119.5(3) . . ?
C50 C45 C44 107.0(3) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 C45 117.8(3) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.3(3) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 122.1 . . ?
C48 C49 C50 115.7(3) . . ?
C50 C49 H49 122.1 . . ?
N4 C50 C45 108.2(2) . . ?
N4 C50 C49 129.4(3) . . ?
C45 C50 C49 122.4(3) . . ?
C52 C51 S8 119.3(3) . . ?
C56 C51 S8 118.9(3) . . ?
C56 C51 C52 121.5(3) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 C51 118.8(4) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 119.1(4) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 C57 119.9(4) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S2 C9 C10 123.0(3) . . . . ?
S1 S2 C9 C14 -60.2(3) . . . . ?
S1 C1 C2 C3 -176.6(2) . . . . ?
S1 C1 C2 C16 7.7(4) . . . . ?
S2 S1 C1 N1 -74.5(2) . . . . ?
S2 S1 C1 C2 103.8(3) . . . . ?
S2 C9 C10 C11 176.8(4) . . . . ?
S2 C9 C14 C13 -178.3(3) . . . . ?
S3 S4 C23 C24 92.9(2) . . . . ?
S3 S4 C23 C28 -84.2(3) . . . . ?
S3 C15 C16 C2 -1.8(5) . . . . ?
S3 C15 C16 C17 -179.3(2) . . . . ?
S4 S3 C15 N2 -79.6(2) . . . . ?
S4 S3 C15 C16 100.6(3) . . . . ?
S4 C23 C24 C25 -176.3(2) . . . . ?
S4 C23 C28 C27 175.6(3) . . . . ?
O1 S2 C9 C10 5.6(4) . . . . ?
O1 S2 C9 C14 -177.6(3) . . . . ?
O2 S2 C9 C10 -125.6(3) . . . . ?
O2 S2 C9 C14 51.2(3) . . . . ?
O3 S4 C23 C24 -157.0(2) . . . . ?
O3 S4 C23 C28 25.9(3) . . . . ?
O4 S4 C23 C24 -23.9(3) . . . . ?
O4 S4 C23 C28 159.0(3) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
N1 C1 C2 C16 -173.8(3) . . . . ?
N2 C15 C16 C2 178.4(3) . . . . ?
N2 C15 C16 C17 1.0(3) . . . . ?
C1 N1 C8 C3 0.0(3) . . . . ?
C1 N1 C8 C7 178.3(3) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C1 C2 C3 C8 -1.8(3) . . . . ?
C1 C2 C16 C15 47.5(4) . . . . ?
C1 C2 C16 C17 -135.6(3) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C2 C3 C8 N1 1.2(3) . . . . ?
C2 C3 C8 C7 -177.4(3) . . . . ?
C2 C16 C17 C18 3.8(5) . . . . ?
C2 C16 C17 C22 -177.5(3) . . . . ?
C3 C2 C16 C15 -127.2(3) . . . . ?
C3 C2 C16 C17 49.7(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C3 C8 N1 179.9(3) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 N1 -178.3(3) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C8 N1 C1 S1 177.4(2) . . . . ?
C8 N1 C1 C2 -1.2(3) . . . . ?
C8 C3 C4 C5 -1.6(4) . . . . ?
C9 C10 C11 C12 1.8(9) . . . . ?
C10 C9 C14 C13 -1.5(6) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C9 1.3(7) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
C15 N2 C22 C17 1.4(3) . . . . ?
C15 N2 C22 C21 -178.6(3) . . . . ?
C15 C16 C17 C18 -178.8(3) . . . . ?
C15 C16 C17 C22 -0.1(3) . . . . ?
C16 C2 C3 C4 -4.7(5) . . . . ?
C16 C2 C3 C8 173.8(3) . . . . ?
C16 C17 C18 C19 -179.3(3) . . . . ?
C16 C17 C22 N2 -0.8(3) . . . . ?
C16 C17 C22 C21 179.2(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C17 C22 N2 178.2(3) . . . . ?
C18 C17 C22 C21 -1.9(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 N2 -179.5(3) . . . . ?
C20 C21 C22 C17 0.5(5) . . . . ?
C22 N2 C15 S3 178.7(2) . . . . ?
C22 N2 C15 C16 -1.5(3) . . . . ?
C22 C17 C18 C19 2.2(4) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C23 C28 C27 -1.4(5) . . . . ?
C24 C25 C26 C27 -2.1(6) . . . . ?
C25 C26 C27 C28 1.3(6) . . . . ?
C26 C27 C28 C23 0.5(6) . . . . ?
C28 C23 C24 C25 0.7(5) . . . . ?
S5 S6 C37 C38 -94.8(3) . . . . ?
S5 S6 C37 C42 89.7(3) . . . . ?
S5 C29 C30 C31 179.6(2) . . . . ?
S5 C29 C30 C44 -1.9(4) . . . . ?
S6 S5 C29 N3 78.8(2) . . . . ?
S6 S5 C29 C30 -102.3(3) . . . . ?
S6 C37 C38 C39 -176.5(3) . . . . ?
S6 C37 C42 C41 175.9(3) . . . . ?
S7 S8 C51 C52 -81.0(3) . . . . ?
S7 S8 C51 C56 93.0(3) . . . . ?
S7 C43 C44 C30 0.1(5) . . . . ?
S7 C43 C44 C45 -179.0(2) . . . . ?
S8 S7 C43 N4 88.8(2) . . . . ?
S8 S7 C43 C44 -92.9(3) . . . . ?
S8 C51 C52 C53 173.1(3) . . . . ?
S8 C51 C56 C55 -174.7(3) . . . . ?
O5 S6 C37 C38 153.9(3) . . . . ?
O5 S6 C37 C42 -21.6(3) . . . . ?
O6 S6 C37 C38 22.9(3) . . . . ?
O6 S6 C37 C42 -152.6(3) . . . . ?
O7 S8 C51 C52 36.0(3) . . . . ?
O7 S8 C51 C56 -150.0(3) . . . . ?
O8 S8 C51 C52 168.7(3) . . . . ?
O8 S8 C51 C56 -17.3(3) . . . . ?
N3 C29 C30 C31 -1.4(3) . . . . ?
N3 C29 C30 C44 177.1(3) . . . . ?
N4 C43 C44 C30 178.6(3) . . . . ?
N4 C43 C44 C45 -0.6(3) . . . . ?
C29 N3 C36 C31 -0.5(3) . . . . ?
C29 N3 C36 C35 -179.5(3) . . . . ?
C29 C30 C31 C32 178.6(3) . . . . ?
C29 C30 C31 C36 1.1(3) . . . . ?
C29 C30 C44 C43 -52.7(4) . . . . ?
C29 C30 C44 C45 126.3(3) . . . . ?
C30 C31 C32 C33 -177.5(3) . . . . ?
C30 C31 C36 N3 -0.4(3) . . . . ?
C30 C31 C36 C35 178.7(3) . . . . ?
C30 C44 C45 C46 1.2(5) . . . . ?
C30 C44 C45 C50 -178.5(3) . . . . ?
C31 C30 C44 C43 125.5(3) . . . . ?
C31 C30 C44 C45 -55.5(4) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C31 C36 N3 -178.3(3) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 N3 177.8(3) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?
C36 N3 C29 S5 -179.7(2) . . . . ?
C36 N3 C29 C30 1.2(3) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
C37 C38 C39 C40 1.3(5) . . . . ?
C38 C37 C42 C41 0.5(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C41 C42 C37 0.0(7) . . . . ?
C42 C37 C38 C39 -1.2(5) . . . . ?
C43 N4 C50 C45 0.2(3) . . . . ?
C43 N4 C50 C49 -179.1(3) . . . . ?
C43 C44 C45 C46 -179.7(3) . . . . ?
C43 C44 C45 C50 0.7(3) . . . . ?
C44 C30 C31 C32 0.1(5) . . . . ?
C44 C30 C31 C36 -177.4(3) . . . . ?
C44 C45 C46 C47 -179.6(3) . . . . ?
C44 C45 C50 N4 -0.6(3) . . . . ?
C44 C45 C50 C49 178.8(3) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C46 C45 C50 N4 179.7(3) . . . . ?
C46 C45 C50 C49 -0.9(4) . . . . ?
C46 C47 C48 C49 0.4(6) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C48 C49 C50 N4 -179.3(3) . . . . ?
C48 C49 C50 C45 1.4(5) . . . . ?
C50 N4 C43 S7 178.9(2) . . . . ?
C50 N4 C43 C44 0.2(3) . . . . ?
C50 C45 C46 C47 0.0(4) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C52 C51 C56 C55 -0.8(6) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C54 C55 C56 -2.8(7) . . . . ?
C54 C55 C56 C51 2.6(6) . . . . ?
C56 C51 C52 C53 -0.8(5) . . . . ?
C57 C58 C59 C60 -179.4(4) . . . . ?
C57 C58 C63 C62 179.4(4) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
